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PHON: A program to calculate phonons using the small displacement method

Computer physics communications, 2009-12, Vol.180 (12), p.2622-2633

Alfe, D

2009

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Perspective: How good is DFT for water?

The Journal of chemical physics, 2016-04, Vol.144 (13), p.130901-130901

2016

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Thermal and electrical conductivity of iron at Earth’s core conditions

Nature (London), 2012-05, Vol.485 (7398), p.355-358

2012

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Melting curve of MgO from first-principles simulations

Physical review letters, 2005-06, Vol.94 (23), p.235701.1-235701.4, Article 235701

ALFE, Dario

2005

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Interaction between water and carbon nanostructures: How good are current density functional approximations?

The Journal of chemical physics, 2019-10, Vol.151 (16), p.164702-164702

2019

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Nanoscale π–π stacked molecules are bound by collective charge fluctuations

Nature communications, 2017-02, Vol.8 (1), p.14052-14052, Article 14052

2017

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Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

The journal of physical chemistry letters, 2019-02, Vol.10 (3), p.358-368

2019

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Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Journal of chemical theory and computation, 2024-06, Vol.20 (11), p.4591-4604

2024

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Constraints from material properties on the dynamics and evolution of Earth’s core

Nature geoscience, 2015-09, Vol.8 (9), p.678-685

2015

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Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

The journal of physical chemistry letters, 2014-03, Vol.5 (5), p.849-855

2014

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Towards reconciling experimental and computational determinations of Earth's core thermal conductivity

Earth and planetary science letters, 2022-04, Vol.584, p.117466, Article 117466

2022

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Development of a machine learning potential for graphene

Physical review. B, 2018-02, Vol.97 (5), Article 054303

2018

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How strongly do hydrogen and water molecules stick to carbon nanomaterials?

The Journal of chemical physics, 2017-03, Vol.146 (9)

2017

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Information hidden behind a single peak in the C 1s spectrum of graphene on Ir(111)

Applied surface science, 2024-02, Vol.646, p.158913, Article 158913

2024

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Fast and accurate quantum Monte Carlo for molecular crystals

Proceedings of the National Academy of Sciences - PNAS, 2018-02, Vol.115 (8), p.1724-1729

2018

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Thermal and electrical conductivity of solid iron and iron–silicon mixtures at Earth's core conditions

Earth and planetary science letters, 2014-05, Vol.393, p.159-164

2014

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Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (48), p.10475-10484

2021

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Assessing the inner core nucleation paradox with atomic-scale simulations

Earth and planetary science letters, 2019-02, Vol.507, p.1-9

2019

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Adsorption and diffusion of water on graphene from first principles

Physical review. B, Condensed matter and materials physics, 2011-07, Vol.84 (3), Article 033402

2011

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First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

Journal of chemical theory and computation, 2012-11, Vol.8 (11), p.4317-4322

2012

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Partitioning of sulfur between solid and liquid iron under Earth’s core conditions: Constraints from atomistic simulations with machine learning potentials

Geochimica et cosmochimica acta, 2020-12, Vol.291, p.5-18

2020

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A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

The Journal of chemical physics, 2019-10, Vol.151 (13), p.134105-134105

2019

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DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

The Journal of chemical physics, 2022-10, Vol.157 (13), p.134701-134701

2022

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How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Physical review letters, 2024-07, Vol.133 (4), p.046401, Article 046401

2024

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Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

The Journal of chemical physics, 2023-11, Vol.159 (20)

2023

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PHON: A program to calculate phonons using the small displacement method

Perspective: How good is DFT for water?

Thermal and electrical conductivity of iron at Earth’s core conditions

Melting curve of MgO from first-principles simulations

Interaction between water and carbon nanostructures: How good are current density functional approximations?

Nanoscale π–π stacked molecules are bound by collective charge fluctuations

Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods

Beyond Single-Reference Fixed-Node Approximation in Ab Initio Diffusion Monte Carlo Using Antisymmetrized Geminal Power Applied to Systems with Hundreds of Electrons

Constraints from material properties on the dynamics and evolution of Earth’s core

Hard Numbers for Large Molecules: Toward Exact Energetics for Supramolecular Systems

Towards reconciling experimental and computational determinations of Earth's core thermal conductivity

Development of a machine learning potential for graphene

How strongly do hydrogen and water molecules stick to carbon nanomaterials?

Information hidden behind a single peak in the C 1s spectrum of graphene on Ir(111)

Fast and accurate quantum Monte Carlo for molecular crystals

Thermal and electrical conductivity of solid iron and iron–silicon mixtures at Earth's core conditions

Enhancing the Accuracy of Ab Initio Molecular Dynamics by Fine Tuning of Effective Two-Body Interactions: Acetonitrile as a Test Case

Assessing the inner core nucleation paradox with atomic-scale simulations

Adsorption and diffusion of water on graphene from first principles

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

Partitioning of sulfur between solid and liquid iron under Earth’s core conditions: Constraints from atomistic simulations with machine learning potentials

A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias

DMC-ICE13: Ambient and high pressure polymorphs of ice from diffusion Monte Carlo and density functional theory

How Accurate Are Simulations and Experiments for the Lattice Energies of Molecular Crystals?

Unraveling H2 chemisorption and physisorption on metal decorated graphene using quantum Monte Carlo

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